Title : Molecular dynamics simulation of Yttria-stabilized Zirconia: Investigating the influence of Yttria and oxygen vacancies concentration on physical properties
Abstract:
Yttria-stabilized zirconia (YSZ) is a pivotal material in energy conversion and storage applications. In this study, we employ molecular dynamics (MD) simulations to investigate the effects of different yttria concentrations on YSZ physical properties, while also exploring the influence of introducing and eliminating oxygen vacancies within the lattice at 1800 K. This research reveals that enthalpy changes in YSZ are sensitive to yttria concentration. The dynamic nature of atomic interactions within the lattice is characterized by fluctuations in enthalpy, providing insights into the material's response to thermal and compositional variations. Additionally, the study considers the impact of oxygen vacancies on enthalpy, examining how defect concentrations contribute to the overall energetics of YSZ. The insights gained from this research contribute to a deeper understanding of the material's stability and behaviour, guiding the optimization of YSZ-based systems for enhanced performance in various applications. This research contributes valuable insights into the complex relationship between yttria concentration, oxygen vacancies, and the physical properties of YSZ, providing a foundation for the rational design and optimization of YSZ-based materials in emerging technologies.
